3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline

C58H39NO — CID 170398554

About 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline

3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline (PubChem CID 170398554) has the molecular formula C58H39NO and a molecular weight of 765.96 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline
• PubChem CID: 170398554
• Molecular Formula: C58H39NO
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.30
• IUPAC Name: 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cccc(-c5cc6ccccc6o5)c4)cc3)c2)cc1
• InChI: InChI=1S/C58H39NO/c1-3-14-40(15-4-1)47-34-48(41-16-5-2-6-17-41)36-49(35-47)42-26-30-50(31-27-42)59(52-21-13-20-45(37-52)58-39-46-19-8-12-25-57(46)60-58)51-32-28-43(29-33-51)56-38-44-18-7-9-22-53(44)54-23-10-11-24-55(54)56/h1-39H
• InChIKey: JJNTWVDNFJFLAY-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline?

The IUPAC name of 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline (CID 170398554) is 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline.

What is the SMILES notation for 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline?

The canonical SMILES for 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline is c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cccc(-c5cc6ccccc6o5)c4)cc3)c2)cc1.

What is the InChIKey of 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline?

The InChIKey is JJNTWVDNFJFLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39NO/c1-3-14-40(15-4-1)47-34-48(41-16-5-2-6-17-41)36-49(35-47)42-26-30-50(31-27-42)59(52-21-13-20-45(37-52)58-39-46-19-8-12-25-57(46)60-58)51-32-28-43(29-33-51)56-38-44-18-7-9-22-53(44)54-23-10-11-24-55(54)56/h1-39H.

What are the key properties of 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline?

3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline has a molecular weight of 765.96 g/mol, XLogP of 16.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 170398554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).